2-fluoro-6-methoxy-4-({methyl[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}methyl)phenol

• ChemBase编号: 865357
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: c1(nc2c(n1C)cccc2)CN(Cc1cc(c(c(c1)OC)O)F)C
• Canonical SMILES: COc1cc(CN(Cc2nc3c(n2C)cccc3)C)cc(c1O)F
• InChI: InChI=1S/C18H20FN3O2/c1-21(10-12-8-13(19)18(23)16(9-12)24-3)11-17-20-14-6-4-5-7-15(14)22(17)2/h4-9,23H,10-11H2,1-3H3
• InChIKey: PQAGGOODGQKWKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-6-methoxy-4-({methyl[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}methyl)phenol
• IUPAC传统名: 2-fluoro-6-methoxy-4-({methyl[(1-methyl-1,3-benzodiazol-2-yl)methyl]amino}methyl)phenol
• 别名: 2-fluoro-6-methoxy-4-({methyl[(1-methyl-1H-benzimidazol-2-yl)methyl]amino}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.016365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7746724
• LogD (pH = 7.4): 2.8293579
• Log P: 2.9036818
• 摩尔折射率: 91.008 cm^3
• 极化性: 35.815205 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -3.42
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5